tert-butyl (E)-3-(4-cyano-3-methoxyphenyl)prop-2-enoate

C15H17NO3 — CID 68777112

IUPACtert-butyl (E)-3-(4-cyano-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OC(C)(C)C)ccc1C#N
InChIInChI=1S/C15H17NO3/c1-15(2,3)19-14(17)8-6-11-5-7-12(10-16)13(9-11)18-4/h5-9H,1-4H3/b8-6+
InChIKeyFACIMVSYJBIWAX-SOFGYWHQSA-N
MW259.31 g/mol
LogP2.92
Rot. Bonds3

About tert-butyl (E)-3-(4-cyano-3-methoxyphenyl)prop-2-enoate

tert-butyl (E)-3-(4-cyano-3-methoxyphenyl)prop-2-enoate (PubChem CID 68777112) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is tert-butyl (E)-3-(4-cyano-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(4-cyano-3-methoxyphenyl)prop-2-enoate
PubChem CID68777112
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Nametert-butyl (E)-3-(4-cyano-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OC(C)(C)C)ccc1C#N
InChIInChI=1S/C15H17NO3/c1-15(2,3)19-14(17)8-6-11-5-7-12(10-16)13(9-11)18-4/h5-9H,1-4H3/b8-6+
InChIKeyFACIMVSYJBIWAX-SOFGYWHQSA-N
XLogP2.92
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(4-cyano-3-methylphenyl)prop-2-enoate
CID 68649265
tert-butyl (E)-3-(3-amino-4-methoxyphenyl)prop-2-enoate
CID 42640186
tert-butyl 3-(4-cyanophenyl)prop-2-enoate
CID 66690910
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
methyl 4-[2-methoxy-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]benzoate
CID 53423752
tert-butyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate
CID 122389984
4-(4-hydroxybut-1-enyl)-2-methoxybenzonitrile
CID 170477013
tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 44571369
(2-cyanophenyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7934976
tert-butyl (E)-3-[3-(tert-butylsulfamoyl)-4-methoxyphenyl]prop-2-enoate
CID 165475919
4-(3-bromoprop-1-enyl)-2-methoxybenzonitrile
CID 169475907
tert-butyl (E)-3-(3-cyanonaphthalen-2-yl)prop-2-enoate
CID 122389983

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(4-cyano-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(4-cyano-3-methoxyphenyl)prop-2-enoate (CID 68777112) is tert-butyl (E)-3-(4-cyano-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(4-cyano-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(4-cyano-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OC(C)(C)C)ccc1C#N.
What is the InChIKey of tert-butyl (E)-3-(4-cyano-3-methoxyphenyl)prop-2-enoate?
The InChIKey is FACIMVSYJBIWAX-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H17NO3/c1-15(2,3)19-14(17)8-6-11-5-7-12(10-16)13(9-11)18-4/h5-9H,1-4H3/b8-6+.
What are the key properties of tert-butyl (E)-3-(4-cyano-3-methoxyphenyl)prop-2-enoate?
tert-butyl (E)-3-(4-cyano-3-methoxyphenyl)prop-2-enoate has a molecular weight of 259.31 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(4-cyano-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 68777112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).